N-(2-hydroxyethyl)-3-(5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase ID: 526826
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(c1c3sccc3ncn1)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C17H20N6O2S/c24-7-4-18-15(25)2-1-12-9-13-10-22(5-6-23(13)21-12)17-16-14(3-8-26-16)19-11-20-17/h3,8-9,11,24H,1-2,4-7,10H2,(H,18,25)
• InChIKey: UXGHTPUCCOXWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(5-{thieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide
• Synonyms: N-(2-hydroxyethyl)-3-(5-thieno[3,2-d]pyrimidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.59130114
• LogD (pH = 7.4): 0.5977034
• Log P: 0.59778565
• Molar Refractivity: 110.353 cm^3
• Polarizability: 38.037216 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -3.17
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6